REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pnl_1_E DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 514 G C 0.000 174.929 174.900 0.049 0.000 0.946 514 G CA 0.000 45.115 45.100 0.025 0.000 0.502 515 K N -0.237 120.200 120.400 0.061 0.000 2.203 515 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 515 K C -0.703 175.979 176.600 0.138 0.000 0.944 515 K CA -0.720 55.626 56.287 0.098 0.000 0.829 515 K CB 2.549 35.097 32.500 0.079 0.000 1.125 515 K HN 0.411 nan 8.250 nan 0.000 0.430 516 F N 1.884 121.867 119.950 0.055 0.000 2.623 516 F HA -0.093 4.434 4.527 0.000 0.000 0.386 516 F C 0.241 176.092 175.800 0.084 0.000 1.068 516 F CA 0.980 59.029 58.000 0.082 0.000 1.265 516 F CB 0.505 39.546 39.000 0.069 0.000 1.026 516 F HN 0.305 nan 8.300 nan 0.000 0.568 517 S N 6.324 121.586 115.700 -0.729 0.000 2.789 517 S HA 0.306 4.776 4.470 -0.000 0.000 0.286 517 S C 0.619 174.768 174.600 -0.752 0.000 1.153 517 S CA -0.896 56.990 58.200 -0.523 0.000 1.084 517 S CB 1.051 64.140 63.200 -0.185 0.000 1.036 517 S HN 0.910 nan 8.310 nan 0.000 0.484 518 R N 4.188 124.317 120.500 -0.618 0.000 2.081 518 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 518 R C 2.138 178.289 176.300 -0.249 0.000 1.131 518 R CA 2.223 58.112 56.100 -0.352 0.000 0.960 518 R CB -0.587 29.680 30.300 -0.056 0.000 0.856 518 R HN 0.716 nan 8.270 nan 0.000 0.436 519 A N 0.940 123.653 122.820 -0.179 0.000 1.902 519 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 519 A C 2.179 179.672 177.584 -0.151 0.000 1.181 519 A CA 1.310 53.268 52.037 -0.131 0.000 0.623 519 A CB -0.745 18.209 19.000 -0.077 0.000 0.818 519 A HN 0.418 nan 8.150 nan 0.000 0.443 520 L N -0.349 120.788 121.223 -0.144 0.000 2.012 520 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 520 L C 2.541 179.246 176.870 -0.275 0.000 1.073 520 L CA 2.585 57.381 54.840 -0.074 0.000 0.748 520 L CB -0.560 41.547 42.059 0.080 0.000 0.891 520 L HN 0.580 nan 8.230 nan 0.000 0.431 521 K N -0.009 120.019 120.400 -0.620 0.000 2.001 521 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 521 K C 1.775 177.943 176.600 -0.720 0.000 1.050 521 K CA 2.123 57.611 56.287 -1.331 0.000 0.934 521 K CB -0.062 31.890 32.500 -0.914 0.000 0.718 521 K HN 0.343 nan 8.250 nan 0.000 0.443 522 N N 0.633 119.103 118.700 -0.384 0.000 2.166 522 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 522 N C 1.822 177.234 175.510 -0.163 0.000 1.019 522 N CA 1.148 54.064 53.050 -0.223 0.000 0.856 522 N CB -0.287 38.114 38.487 -0.143 0.000 0.993 522 N HN 0.300 nan 8.380 nan 0.000 0.426 523 R N 0.834 121.246 120.500 -0.147 0.000 2.062 523 R HA 0.048 4.388 4.340 -0.000 0.000 0.231 523 R C 2.096 178.372 176.300 -0.038 0.000 1.136 523 R CA 0.925 56.982 56.100 -0.072 0.000 0.948 523 R CB -0.222 30.052 30.300 -0.043 0.000 0.845 523 R HN 0.134 nan 8.270 nan 0.000 0.430 524 L N 0.356 121.558 121.223 -0.036 0.000 2.109 524 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 524 L C 2.159 179.058 176.870 0.049 0.000 1.086 524 L CA 1.269 56.155 54.840 0.076 0.000 0.760 524 L CB -0.417 41.787 42.059 0.243 0.000 0.910 524 L HN 0.337 nan 8.230 nan 0.000 0.437 525 E N 0.081 120.235 120.200 -0.077 0.000 2.347 525 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 525 E C 2.165 178.755 176.600 -0.018 0.000 1.008 525 E CA 1.147 57.513 56.400 -0.057 0.000 0.852 525 E CB 0.050 29.658 29.700 -0.153 0.000 0.783 525 E HN 0.501 nan 8.360 nan 0.000 0.505 526 S N 0.419 116.103 115.700 -0.027 0.000 2.474 526 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 526 S C 1.960 176.570 174.600 0.016 0.000 0.997 526 S CA 0.730 58.923 58.200 -0.013 0.000 0.949 526 S CB 0.141 63.326 63.200 -0.026 0.000 0.766 526 S HN 0.241 nan 8.310 nan 0.000 0.517 527 A N 1.422 124.270 122.820 0.046 0.000 2.195 527 A HA 0.260 4.580 4.320 -0.000 0.000 0.210 527 A C 0.761 178.461 177.584 0.193 0.000 1.165 527 A CA -0.439 51.641 52.037 0.071 0.000 0.806 527 A CB -0.515 18.522 19.000 0.061 0.000 0.847 527 A HN 0.608 nan 8.150 nan 0.000 0.482 528 N N 0.196 119.001 118.700 0.174 0.000 2.356 528 N HA 0.275 5.015 4.740 -0.000 0.000 0.252 528 N C -0.662 174.993 175.510 0.241 0.000 1.241 528 N CA 1.100 54.260 53.050 0.184 0.000 0.861 528 N CB 0.154 38.684 38.487 0.072 0.000 1.075 528 N HN 0.627 nan 8.380 nan 0.000 0.461 529 Y N -2.133 118.182 120.300 0.025 0.000 2.689 529 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 529 Y C -0.533 175.376 175.900 0.014 0.000 1.190 529 Y CA -1.277 56.830 58.100 0.012 0.000 1.063 529 Y CB 0.745 39.208 38.460 0.006 0.000 1.294 529 Y HN 0.493 nan 8.280 nan 0.000 0.466 530 E N 0.567 120.826 120.200 0.097 0.000 2.210 530 E HA -0.265 4.085 4.350 -0.000 0.000 0.201 530 E C -0.656 175.898 176.600 -0.077 0.000 1.339 530 E CA 1.076 57.476 56.400 0.000 0.000 0.699 530 E CB -0.529 29.168 29.700 -0.004 0.000 1.126 530 E HN 0.611 nan 8.360 nan 0.000 0.355 531 E N 0.951 121.129 120.200 -0.037 0.000 2.376 531 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 531 E C -0.768 175.813 176.600 -0.033 0.000 1.009 531 E CA -0.115 56.261 56.400 -0.039 0.000 0.902 531 E CB 1.141 30.831 29.700 -0.017 0.000 0.972 531 E HN 0.084 nan 8.360 nan 0.000 0.439 532 V N 3.715 123.603 119.914 -0.042 0.000 2.962 532 V HA 0.355 4.475 4.120 -0.000 0.000 0.313 532 V C -1.249 174.823 176.094 -0.038 0.000 1.099 532 V CA -0.683 61.594 62.300 -0.038 0.000 0.971 532 V CB 2.104 33.899 31.823 -0.047 0.000 1.028 532 V HN 0.878 nan 8.190 nan 0.000 0.430 533 E N 4.334 124.514 120.200 -0.033 0.000 2.145 533 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 533 E C -1.536 175.039 176.600 -0.041 0.000 0.906 533 E CA -0.560 55.821 56.400 -0.032 0.000 0.761 533 E CB 1.453 31.141 29.700 -0.020 0.000 1.116 533 E HN 0.652 nan 8.360 nan 0.000 0.408 534 L N 5.460 126.652 121.223 -0.051 0.000 2.334 534 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 534 L C -1.998 174.845 176.870 -0.045 0.000 1.018 534 L CA -2.438 52.362 54.840 -0.067 0.000 0.811 534 L CB 1.315 43.307 42.059 -0.112 0.000 1.271 534 L HN 0.511 nan 8.230 nan 0.000 0.443 535 P HA 0.068 nan 4.420 nan 0.000 0.270 535 P C -2.625 174.665 177.300 -0.017 0.000 1.221 535 P CA -1.077 62.009 63.100 -0.022 0.000 0.788 535 P CB -0.689 31.001 31.700 -0.017 0.000 0.904 536 P HA 0.147 nan 4.420 nan 0.000 0.267 536 P C -2.018 175.292 177.300 0.017 0.000 1.209 536 P CA -0.720 62.386 63.100 0.009 0.000 0.763 536 P CB -1.081 30.628 31.700 0.015 0.000 0.816 537 P HA -0.007 nan 4.420 nan 0.000 0.269 537 P C 0.893 178.229 177.300 0.060 0.000 1.209 537 P CA 0.035 63.164 63.100 0.049 0.000 0.776 537 P CB 0.548 32.289 31.700 0.067 0.000 0.876 538 S N 1.691 117.434 115.700 0.071 0.000 2.400 538 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 538 S C 0.731 175.376 174.600 0.075 0.000 1.025 538 S CA 0.995 59.234 58.200 0.066 0.000 0.993 538 S CB -0.638 62.601 63.200 0.066 0.000 0.808 538 S HN 0.758 nan 8.310 nan 0.000 0.478 539 K N -1.551 118.909 120.400 0.100 0.000 2.615 539 K HA 0.657 4.977 4.320 -0.000 0.000 0.291 539 K C -0.645 176.036 176.600 0.135 0.000 1.017 539 K CA -0.777 55.574 56.287 0.108 0.000 0.882 539 K CB 1.013 33.583 32.500 0.115 0.000 1.522 539 K HN 0.329 nan 8.250 nan 0.000 0.412 540 G N -0.043 108.830 108.800 0.121 0.000 2.368 540 G HA2 0.468 4.428 3.960 -0.000 0.000 0.293 540 G HA3 0.468 4.428 3.960 -0.000 0.000 0.293 540 G C -2.162 172.799 174.900 0.101 0.000 1.467 540 G CA -0.260 44.914 45.100 0.123 0.000 0.804 540 G HN 0.622 nan 8.290 nan 0.000 0.535 541 V N -0.106 119.867 119.914 0.098 0.000 3.114 541 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 541 V C -1.126 175.050 176.094 0.138 0.000 1.168 541 V CA -0.940 61.435 62.300 0.125 0.000 1.015 541 V CB 2.105 33.968 31.823 0.066 0.000 1.050 541 V HN 0.754 nan 8.190 nan 0.000 0.433 542 I N 5.104 125.789 120.570 0.192 0.000 2.465 542 I HA 0.717 4.887 4.170 -0.000 0.000 0.291 542 I C -0.580 175.632 176.117 0.159 0.000 1.014 542 I CA -0.885 60.498 61.300 0.139 0.000 1.093 542 I CB 1.916 39.971 38.000 0.092 0.000 1.267 542 I HN 0.538 nan 8.210 nan 0.000 0.431 543 V N 3.791 123.769 119.914 0.106 0.000 2.962 543 V HA 0.783 4.903 4.120 -0.000 0.000 0.313 543 V C -2.912 173.210 176.094 0.047 0.000 1.099 543 V CA -2.294 60.060 62.300 0.090 0.000 0.971 543 V CB 2.053 33.924 31.823 0.081 0.000 1.028 543 V HN 0.491 nan 8.190 nan 0.000 0.430 544 P HA 0.617 nan 4.420 nan 0.000 0.287 544 P C -1.149 176.130 177.300 -0.035 0.000 1.270 544 P CA -0.630 62.471 63.100 0.001 0.000 0.844 544 P CB 1.949 33.639 31.700 -0.017 0.000 1.068 545 V N 2.211 122.083 119.914 -0.069 0.000 2.656 545 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 545 V C 0.021 175.892 176.094 -0.371 0.000 1.051 545 V CA -0.851 61.319 62.300 -0.218 0.000 0.893 545 V CB 2.326 34.011 31.823 -0.231 0.000 0.999 545 V HN 0.249 nan 8.190 nan 0.000 0.426 546 V N 3.901 123.562 119.914 -0.421 0.000 2.427 546 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 546 V C -0.406 175.290 176.094 -0.663 0.000 1.034 546 V CA -0.622 61.424 62.300 -0.423 0.000 0.893 546 V CB 1.322 33.022 31.823 -0.205 0.000 0.982 546 V HN 0.822 nan 8.190 nan 0.000 0.452 547 H N 2.994 121.769 119.070 -0.492 0.000 2.459 547 H HA 0.634 5.190 4.556 -0.000 0.000 0.332 547 H C 0.022 175.076 175.328 -0.456 0.000 1.094 547 H CA -0.288 55.388 56.048 -0.619 0.000 1.224 547 H CB 2.096 31.123 29.762 -1.224 0.000 1.449 547 H HN 0.787 nan 8.280 nan 0.000 0.484 548 T N -0.305 114.165 114.554 -0.140 0.000 2.896 548 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 548 T C -0.636 174.062 174.700 -0.003 0.000 1.108 548 T CA -0.930 61.137 62.100 -0.055 0.000 1.004 548 T CB 1.976 70.813 68.868 -0.053 0.000 1.159 548 T HN 0.336 nan 8.240 nan 0.000 0.499 549 V N 1.210 121.140 119.914 0.027 0.000 2.925 549 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 549 V C 0.957 177.064 176.094 0.023 0.000 1.104 549 V CA -0.907 61.412 62.300 0.032 0.000 0.954 549 V CB 2.146 34.009 31.823 0.066 0.000 1.022 549 V HN 1.076 nan 8.190 nan 0.000 0.427 550 K N 1.944 122.354 120.400 0.016 0.000 2.147 550 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 550 K C 1.665 178.276 176.600 0.017 0.000 1.049 550 K CA 2.038 58.332 56.287 0.012 0.000 0.936 550 K CB -0.013 32.492 32.500 0.008 0.000 0.722 550 K HN 0.879 nan 8.250 nan 0.000 0.446 551 S N -0.783 114.932 115.700 0.025 0.000 2.607 551 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 551 S C 0.668 175.283 174.600 0.025 0.000 0.969 551 S CA 0.194 58.409 58.200 0.025 0.000 0.927 551 S CB 0.520 63.738 63.200 0.030 0.000 0.772 551 S HN 0.261 nan 8.310 nan 0.000 0.533 552 A N 2.709 125.546 122.820 0.029 0.000 3.204 552 A HA 0.581 4.901 4.320 -0.000 0.000 0.327 552 A C -2.736 174.862 177.584 0.023 0.000 0.998 552 A CA -1.564 50.489 52.037 0.028 0.000 0.891 552 A CB 0.377 19.402 19.000 0.041 0.000 1.061 552 A HN 0.339 nan 8.150 nan 0.000 0.478 553 P HA 0.319 nan 4.420 nan 0.000 0.272 553 P C 1.056 178.364 177.300 0.013 0.000 1.223 553 P CA 1.415 64.522 63.100 0.012 0.000 0.784 553 P CB 1.063 32.768 31.700 0.009 0.000 0.923 554 G N 0.875 109.682 108.800 0.011 0.000 2.189 554 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 554 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 554 G C -0.039 174.873 174.900 0.020 0.000 0.975 554 G CA 0.198 45.306 45.100 0.014 0.000 0.644 554 G HN 0.638 nan 8.290 nan 0.000 0.537 555 E N 0.114 120.327 120.200 0.021 0.000 2.191 555 E HA 0.729 5.079 4.350 -0.000 0.000 0.274 555 E C 0.168 176.791 176.600 0.038 0.000 0.948 555 E CA -0.020 56.396 56.400 0.027 0.000 0.802 555 E CB 1.866 31.581 29.700 0.025 0.000 1.137 555 E HN 0.820 nan 8.360 nan 0.000 0.397 556 A N 2.127 124.980 122.820 0.054 0.000 2.602 556 A HA 0.810 5.130 4.320 -0.000 0.000 0.290 556 A C -1.665 176.025 177.584 0.176 0.000 1.114 556 A CA -0.766 51.304 52.037 0.056 0.000 0.683 556 A CB 1.056 20.068 19.000 0.020 0.000 1.281 556 A HN 0.579 nan 8.150 nan 0.000 0.416 557 F N -1.514 118.490 119.950 0.090 0.000 2.678 557 F HA 0.800 5.327 4.527 -0.000 0.000 0.308 557 F C -0.034 175.924 175.800 0.264 0.000 1.118 557 F CA -0.401 57.713 58.000 0.190 0.000 0.959 557 F CB 0.973 39.998 39.000 0.042 0.000 1.305 557 F HN 0.985 nan 8.300 nan 0.000 0.443 558 G N 0.321 109.379 108.800 0.429 0.000 2.471 558 G HA2 0.687 4.647 3.960 -0.000 0.000 0.332 558 G HA3 0.687 4.647 3.960 -0.000 0.000 0.332 558 G C -1.341 173.789 174.900 0.383 0.000 1.176 558 G CA -0.385 44.860 45.100 0.242 0.000 0.949 558 G HN 1.284 nan 8.290 nan 0.000 0.488 559 S N -0.858 115.019 115.700 0.294 0.000 2.794 559 S HA 0.750 5.220 4.470 -0.000 0.000 0.299 559 S C -1.011 173.685 174.600 0.158 0.000 1.179 559 S CA -0.903 57.464 58.200 0.279 0.000 0.838 559 S CB 1.224 64.653 63.200 0.381 0.000 1.206 559 S HN 0.535 nan 8.310 nan 0.000 0.523 560 L N 0.832 122.131 121.223 0.127 0.000 2.334 560 L HA 0.850 5.190 4.340 -0.000 0.000 0.276 560 L C -0.118 176.804 176.870 0.087 0.000 1.014 560 L CA -0.961 53.929 54.840 0.084 0.000 0.815 560 L CB 1.809 43.905 42.059 0.061 0.000 1.268 560 L HN 0.975 nan 8.230 nan 0.000 0.428 561 A N 3.449 126.312 122.820 0.073 0.000 2.355 561 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 561 A C -1.031 176.595 177.584 0.071 0.000 1.094 561 A CA -0.470 51.610 52.037 0.071 0.000 0.764 561 A CB 1.484 20.523 19.000 0.065 0.000 1.230 561 A HN 0.705 nan 8.150 nan 0.000 0.448 562 I N 2.762 123.375 120.570 0.072 0.000 2.359 562 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 562 I C -1.052 175.124 176.117 0.098 0.000 0.987 562 I CA -1.070 60.279 61.300 0.081 0.000 1.225 562 I CB 0.914 38.956 38.000 0.070 0.000 1.366 562 I HN 0.556 nan 8.210 nan 0.000 0.466 563 I N 8.625 129.258 120.570 0.105 0.000 2.330 563 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 563 I C -0.250 175.984 176.117 0.196 0.000 1.001 563 I CA -0.506 60.874 61.300 0.134 0.000 1.193 563 I CB 1.034 39.074 38.000 0.066 0.000 1.345 563 I HN 0.435 nan 8.210 nan 0.000 0.461 564 I N 4.333 125.084 120.570 0.301 0.000 2.785 564 I HA 0.719 4.889 4.170 -0.000 0.000 0.302 564 I C -2.814 173.590 176.117 0.478 0.000 1.069 564 I CA -2.740 58.760 61.300 0.334 0.000 1.045 564 I CB 2.217 40.341 38.000 0.207 0.000 1.236 564 I HN 0.159 nan 8.210 nan 0.000 0.429 565 P HA 0.424 nan 4.420 nan 0.000 0.271 565 P C 0.122 177.516 177.300 0.157 0.000 1.218 565 P CA 0.626 63.768 63.100 0.070 0.000 0.780 565 P CB 0.770 32.470 31.700 0.000 0.000 0.901 566 G N 1.437 110.220 108.800 -0.028 0.000 2.541 566 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 566 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 566 G C -1.497 173.255 174.900 -0.245 0.000 1.286 566 G CA -0.802 44.209 45.100 -0.149 0.000 0.894 566 G HN 0.482 nan 8.290 nan 0.000 0.575 567 E N 0.183 120.048 120.200 -0.558 0.000 2.102 567 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 567 E C -1.116 174.988 176.600 -0.827 0.000 0.894 567 E CA -0.419 55.767 56.400 -0.358 0.000 0.746 567 E CB 0.988 30.651 29.700 -0.060 0.000 1.129 567 E HN 0.435 nan 8.360 nan 0.000 0.416 568 Y N 2.615 122.793 120.300 -0.205 0.000 2.617 568 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 568 Y C -1.620 174.068 175.900 -0.353 0.000 0.946 568 Y CA -2.014 55.952 58.100 -0.223 0.000 1.241 568 Y CB 0.226 38.633 38.460 -0.088 0.000 1.226 568 Y HN 0.501 nan 8.280 nan 0.000 0.582 569 P HA -0.249 nan 4.420 nan 0.000 0.217 569 P C 0.637 177.772 177.300 -0.275 0.000 1.151 569 P CA 1.877 64.574 63.100 -0.672 0.000 0.849 569 P CB 0.361 31.355 31.700 -1.177 0.000 0.787 570 E N 0.333 120.412 120.200 -0.202 0.000 2.160 570 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 570 E C 1.936 178.511 176.600 -0.042 0.000 0.991 570 E CA 0.916 57.263 56.400 -0.089 0.000 0.810 570 E CB -1.144 28.525 29.700 -0.052 0.000 0.742 570 E HN 0.295 nan 8.360 nan 0.000 0.466 571 L N 0.473 121.679 121.223 -0.028 0.000 2.591 571 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 571 L C 0.433 177.278 176.870 -0.042 0.000 1.133 571 L CA -0.099 54.722 54.840 -0.031 0.000 0.880 571 L CB -0.138 41.905 42.059 -0.028 0.000 1.033 571 L HN 0.085 nan 8.230 nan 0.000 0.450 572 L N -0.138 121.068 121.223 -0.028 0.000 2.322 572 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 572 L C 0.078 176.958 176.870 0.017 0.000 1.036 572 L CA -0.732 54.105 54.840 -0.006 0.000 0.807 572 L CB 1.427 43.504 42.059 0.030 0.000 1.226 572 L HN -0.072 nan 8.230 nan 0.000 0.433 573 D N 1.538 121.958 120.400 0.033 0.000 2.601 573 D HA -0.033 4.607 4.640 -0.000 0.000 0.229 573 D C 1.037 177.414 176.300 0.128 0.000 1.140 573 D CA 0.744 54.839 54.000 0.158 0.000 0.862 573 D CB 1.202 42.134 40.800 0.220 0.000 1.192 573 D HN 0.633 nan 8.370 nan 0.000 0.480 574 A N 3.616 126.525 122.820 0.148 0.000 2.019 574 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 574 A C 1.782 179.421 177.584 0.092 0.000 1.164 574 A CA 1.567 53.667 52.037 0.105 0.000 0.644 574 A CB -0.581 18.482 19.000 0.104 0.000 0.805 574 A HN 0.811 nan 8.150 nan 0.000 0.449 575 N N -0.524 118.226 118.700 0.083 0.000 2.520 575 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 575 N C 1.398 176.923 175.510 0.026 0.000 1.068 575 N CA 1.008 54.074 53.050 0.026 0.000 0.911 575 N CB -0.074 38.374 38.487 -0.066 0.000 0.961 575 N HN 0.637 nan 8.380 nan 0.000 0.446 576 Q N 0.050 119.884 119.800 0.056 0.000 2.319 576 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 576 Q C -0.167 175.916 176.000 0.138 0.000 0.896 576 Q CA 0.095 55.943 55.803 0.074 0.000 0.942 576 Q CB 0.519 29.299 28.738 0.070 0.000 1.083 576 Q HN 0.378 nan 8.270 nan 0.000 0.510 577 Q N 0.955 120.846 119.800 0.153 0.000 3.159 577 Q HA 0.158 4.498 4.340 -0.000 0.000 0.280 577 Q C -1.015 175.211 176.000 0.376 0.000 1.403 577 Q CA -0.001 55.963 55.803 0.267 0.000 0.957 577 Q CB 0.259 29.075 28.738 0.131 0.000 1.729 577 Q HN 0.017 nan 8.270 nan 0.000 0.551 578 V N 1.770 121.873 119.914 0.314 0.000 2.823 578 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 578 V C -0.881 175.144 176.094 -0.115 0.000 1.072 578 V CA -0.975 61.375 62.300 0.084 0.000 0.937 578 V CB 2.201 34.024 31.823 0.001 0.000 1.013 578 V HN 0.353 nan 8.190 nan 0.000 0.430 579 L N 3.505 124.467 121.223 -0.435 0.000 2.319 579 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 579 L C -0.046 176.357 176.870 -0.779 0.000 1.005 579 L CA 0.648 55.010 54.840 -0.798 0.000 0.828 579 L CB 1.600 42.945 42.059 -1.190 0.000 1.227 579 L HN 0.687 nan 8.230 nan 0.000 0.415 580 S N 2.599 117.883 115.700 -0.695 0.000 2.638 580 S HA 0.671 5.141 4.470 -0.000 0.000 0.298 580 S C -1.096 173.059 174.600 -0.741 0.000 1.111 580 S CA -0.467 57.286 58.200 -0.744 0.000 1.027 580 S CB 1.059 63.993 63.200 -0.443 0.000 1.064 580 S HN 0.689 nan 8.310 nan 0.000 0.525 581 H N -0.328 118.585 119.070 -0.263 0.000 2.637 581 H HA 0.466 5.022 4.556 -0.000 0.000 0.363 581 H C -0.819 174.361 175.328 -0.246 0.000 1.131 581 H CA -0.724 55.208 56.048 -0.194 0.000 1.183 581 H CB 0.887 30.583 29.762 -0.110 0.000 1.637 581 H HN 0.399 nan 8.280 nan 0.000 0.531 582 F N 0.990 120.937 119.950 -0.004 0.000 2.426 582 F HA 0.328 4.855 4.527 -0.000 0.000 0.309 582 F C 1.233 177.004 175.800 -0.049 0.000 1.246 582 F CA -0.339 57.608 58.000 -0.089 0.000 1.229 582 F CB 0.438 39.413 39.000 -0.042 0.000 1.255 582 F HN 0.565 nan 8.300 nan 0.000 0.558 583 A N 1.845 124.763 122.820 0.163 0.000 2.466 583 A HA 0.325 4.645 4.320 -0.000 0.000 0.238 583 A C 0.465 178.103 177.584 0.089 0.000 1.074 583 A CA -0.358 51.735 52.037 0.094 0.000 0.774 583 A CB -0.259 18.792 19.000 0.085 0.000 1.015 583 A HN 0.898 nan 8.150 nan 0.000 0.498 584 N N -0.342 118.387 118.700 0.047 0.000 1.387 584 N HA -0.225 4.515 4.740 -0.000 0.000 0.119 584 N C -0.422 175.100 175.510 0.020 0.000 0.852 584 N CA 1.587 54.653 53.050 0.027 0.000 0.874 584 N CB -0.716 37.788 38.487 0.029 0.000 0.970 584 N HN 1.000 nan 8.380 nan 0.000 0.642 585 D N 0.398 120.804 120.400 0.010 0.000 2.460 585 D HA 0.426 5.066 4.640 -0.000 0.000 0.268 585 D C -0.278 176.028 176.300 0.010 0.000 1.153 585 D CA 0.018 54.016 54.000 -0.004 0.000 0.929 585 D CB -0.282 40.502 40.800 -0.027 0.000 1.015 585 D HN 0.566 nan 8.370 nan 0.000 0.502 586 T N 0.282 114.865 114.554 0.048 0.000 3.487 586 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 586 T C 0.604 175.332 174.700 0.046 0.000 1.004 586 T CA -0.061 62.053 62.100 0.023 0.000 0.977 586 T CB 0.065 68.924 68.868 -0.014 0.000 1.180 586 T HN 0.629 nan 8.240 nan 0.000 0.490 587 G N 0.549 109.433 108.800 0.139 0.000 2.479 587 G HA2 0.322 4.282 3.960 -0.000 0.000 0.686 587 G HA3 0.322 4.282 3.960 -0.000 0.000 0.686 587 G C -0.903 174.284 174.900 0.477 0.000 1.295 587 G CA -0.496 44.757 45.100 0.255 0.000 0.922 587 G HN 0.806 nan 8.290 nan 0.000 0.582 588 S N -1.990 113.968 115.700 0.429 0.000 2.596 588 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 588 S C -0.788 173.907 174.600 0.158 0.000 1.155 588 S CA -0.325 58.004 58.200 0.215 0.000 0.827 588 S CB 2.263 65.529 63.200 0.109 0.000 1.130 588 S HN 1.559 nan 8.310 nan 0.000 0.467 589 V N 1.222 121.078 119.914 -0.097 0.000 2.623 589 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 589 V C -1.397 174.627 176.094 -0.116 0.000 1.054 589 V CA -0.744 61.557 62.300 0.003 0.000 0.882 589 V CB 1.386 33.190 31.823 -0.031 0.000 1.002 589 V HN 0.929 nan 8.190 nan 0.000 0.424 590 W N 2.783 124.107 121.300 0.041 0.000 2.218 590 W HA 0.554 5.214 4.660 -0.000 0.000 0.326 590 W C 1.327 177.852 176.519 0.011 0.000 1.276 590 W CA 1.462 58.816 57.345 0.014 0.000 1.210 590 W CB 0.937 30.421 29.460 0.041 0.000 1.143 590 W HN 1.014 nan 8.180 nan 0.000 0.563 591 G N 1.687 110.641 108.800 0.257 0.000 2.175 591 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 591 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 591 G C -0.353 174.575 174.900 0.047 0.000 0.982 591 G CA -0.447 44.745 45.100 0.153 0.000 0.641 591 G HN 0.436 nan 8.290 nan 0.000 0.527 592 I N 0.875 121.433 120.570 -0.020 0.000 2.406 592 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 592 I C 1.468 177.506 176.117 -0.131 0.000 0.999 592 I CA -0.083 61.164 61.300 -0.088 0.000 1.124 592 I CB 1.838 39.755 38.000 -0.138 0.000 1.289 592 I HN 0.037 nan 8.210 nan 0.000 0.441 593 G N 4.724 113.455 108.800 -0.114 0.000 2.880 593 G HA2 0.117 4.077 3.960 -0.000 0.000 0.209 593 G HA3 0.117 4.077 3.960 -0.000 0.000 0.209 593 G C 0.338 175.155 174.900 -0.139 0.000 1.157 593 G CA 0.141 45.172 45.100 -0.115 0.000 0.779 593 G HN 0.610 nan 8.290 nan 0.000 0.539 594 E N 0.592 120.694 120.200 -0.163 0.000 2.293 594 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 594 E C -1.312 175.153 176.600 -0.226 0.000 0.879 594 E CA -0.921 55.380 56.400 -0.166 0.000 0.756 594 E CB 1.790 31.410 29.700 -0.133 0.000 1.208 594 E HN -0.062 nan 8.360 nan 0.000 0.428 595 D N 1.313 121.584 120.400 -0.214 0.000 2.378 595 D HA 0.136 4.776 4.640 -0.000 0.000 0.238 595 D C -0.308 175.815 176.300 -0.295 0.000 1.180 595 D CA 0.397 54.249 54.000 -0.248 0.000 0.895 595 D CB 0.623 41.334 40.800 -0.148 0.000 1.192 595 D HN 0.242 nan 8.370 nan 0.000 0.438 596 I N 2.765 123.087 120.570 -0.413 0.000 2.354 596 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 596 I C -1.383 174.461 176.117 -0.455 0.000 0.989 596 I CA -1.614 59.338 61.300 -0.579 0.000 1.188 596 I CB 2.021 39.425 38.000 -0.993 0.000 1.342 596 I HN 0.211 nan 8.210 nan 0.000 0.457 597 P HA -0.043 nan 4.420 nan 0.000 0.242 597 P C -0.299 177.017 177.300 0.027 0.000 1.197 597 P CA 0.863 63.898 63.100 -0.109 0.000 0.765 597 P CB -0.229 31.469 31.700 -0.004 0.000 0.936 598 F N -1.662 118.349 119.950 0.101 0.000 2.654 598 F HA 0.669 5.196 4.527 0.000 0.000 0.334 598 F C 0.123 176.038 175.800 0.192 0.000 1.078 598 F CA -2.120 55.947 58.000 0.110 0.000 0.986 598 F CB 0.390 39.439 39.000 0.083 0.000 1.362 598 F HN -0.379 nan 8.300 nan 0.000 0.498 599 E N 0.115 120.565 120.200 0.417 0.000 2.349 599 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 599 E C 0.031 176.670 176.600 0.065 0.000 1.064 599 E CA -0.368 56.154 56.400 0.204 0.000 0.886 599 E CB 1.316 31.069 29.700 0.088 0.000 1.036 599 E HN 0.885 nan 8.360 nan 0.000 0.413 600 G N 0.599 109.138 108.800 -0.435 0.000 2.857 600 G HA2 0.143 4.103 3.960 -0.000 0.000 0.217 600 G HA3 0.143 4.103 3.960 -0.000 0.000 0.217 600 G C -0.348 174.322 174.900 -0.384 0.000 1.357 600 G CA -0.410 44.102 45.100 -0.980 0.000 1.033 600 G HN 0.653 nan 8.290 nan 0.000 0.571 601 D N -1.431 118.799 120.400 -0.284 0.000 2.593 601 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 601 D C 0.380 176.643 176.300 -0.061 0.000 1.257 601 D CA -0.635 53.304 54.000 -0.101 0.000 0.828 601 D CB -0.876 39.908 40.800 -0.027 0.000 1.049 601 D HN 0.625 nan 8.370 nan 0.000 0.490 605 Y N -0.171 120.253 120.300 0.207 0.000 2.633 605 Y HA 0.773 5.323 4.550 -0.000 0.000 0.339 605 Y C 0.519 176.591 175.900 0.287 0.000 1.045 605 Y CA -0.639 57.597 58.100 0.227 0.000 1.098 605 Y CB 1.980 40.572 38.460 0.221 0.000 1.296 605 Y HN 0.575 nan 8.280 nan 0.000 0.494 606 T N 1.334 116.171 114.554 0.471 0.000 2.848 606 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 606 T C -0.903 173.979 174.700 0.303 0.000 0.995 606 T CA -0.775 61.573 62.100 0.413 0.000 0.970 606 T CB 1.206 70.329 68.868 0.426 0.000 0.976 606 T HN 0.716 nan 8.240 nan 0.000 0.441 607 A N 4.222 127.181 122.820 0.232 0.000 2.279 607 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 607 A C -0.421 177.240 177.584 0.128 0.000 1.300 607 A CA -0.476 51.651 52.037 0.149 0.000 0.925 607 A CB -0.133 18.927 19.000 0.100 0.000 1.152 607 A HN 0.822 nan 8.150 nan 0.000 0.544 608 L N 3.866 125.151 121.223 0.104 0.000 2.346 608 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 608 L C -2.417 174.488 176.870 0.057 0.000 1.006 608 L CA -2.416 52.467 54.840 0.072 0.000 0.817 608 L CB 2.535 44.623 42.059 0.049 0.000 1.272 608 L HN 0.403 nan 8.230 nan 0.000 0.421 609 P HA -0.000 nan 4.420 nan 0.000 0.263 609 P C -0.837 176.485 177.300 0.036 0.000 1.195 609 P CA -0.085 63.045 63.100 0.050 0.000 0.762 609 P CB 0.438 32.158 31.700 0.034 0.000 0.799 610 L N 4.516 125.768 121.223 0.049 0.000 2.262 610 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 610 L C 1.154 178.046 176.870 0.037 0.000 1.035 610 L CA 0.122 54.985 54.840 0.038 0.000 0.820 610 L CB 0.645 42.731 42.059 0.045 0.000 1.204 610 L HN 0.210 nan 8.230 nan 0.000 0.424 611 K N 2.961 123.374 120.400 0.022 0.000 2.128 611 K HA 0.153 4.473 4.320 -0.000 0.000 0.202 611 K C -0.012 176.600 176.600 0.021 0.000 1.050 611 K CA 0.616 56.916 56.287 0.021 0.000 0.966 611 K CB 0.384 32.889 32.500 0.008 0.000 0.759 611 K HN 0.747 nan 8.250 nan 0.000 0.454 612 E N 0.269 120.478 120.200 0.015 0.000 2.354 612 E HA 0.194 4.544 4.350 -0.000 0.000 0.283 612 E C -1.624 174.984 176.600 0.013 0.000 0.938 612 E CA -0.579 55.830 56.400 0.015 0.000 0.777 612 E CB 1.274 30.980 29.700 0.010 0.000 1.222 612 E HN 0.127 nan 8.360 nan 0.000 0.423 613 I N 2.880 123.459 120.570 0.016 0.000 2.312 613 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 613 I C 0.167 176.290 176.117 0.011 0.000 1.008 613 I CA -0.750 60.559 61.300 0.015 0.000 1.226 613 I CB 1.151 39.163 38.000 0.020 0.000 1.371 613 I HN 0.223 nan 8.210 nan 0.000 0.468 614 K N 4.630 125.035 120.400 0.008 0.000 2.118 614 K HA 0.391 4.711 4.320 -0.000 0.000 0.240 614 K C 0.726 177.330 176.600 0.007 0.000 1.035 614 K CA -0.622 55.669 56.287 0.006 0.000 0.899 614 K CB 0.921 33.423 32.500 0.004 0.000 1.085 614 K HN 0.466 nan 8.250 nan 0.000 0.498 615 R N 0.922 121.425 120.500 0.006 0.000 2.090 615 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 615 R C 1.615 177.919 176.300 0.007 0.000 1.110 615 R CA 1.438 57.541 56.100 0.006 0.000 0.973 615 R CB -0.297 30.005 30.300 0.004 0.000 0.869 615 R HN 0.645 nan 8.270 nan 0.000 0.440 616 N N -0.011 118.692 118.700 0.006 0.000 2.635 616 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 616 N C 1.056 176.571 175.510 0.008 0.000 1.155 616 N CA 1.369 54.423 53.050 0.006 0.000 0.927 616 N CB -0.025 38.464 38.487 0.004 0.000 0.976 616 N HN 0.321 nan 8.380 nan 0.000 0.448 617 G N -1.166 107.640 108.800 0.009 0.000 2.241 617 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 617 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 617 G C -0.111 174.795 174.900 0.010 0.000 0.998 617 G CA 0.039 45.146 45.100 0.013 0.000 0.621 617 G HN 0.529 nan 8.290 nan 0.000 0.519 618 N N 1.104 119.806 118.700 0.004 0.000 2.441 618 N HA 0.486 5.226 4.740 -0.000 0.000 0.251 618 N C 0.572 176.081 175.510 -0.002 0.000 1.242 618 N CA 0.686 53.734 53.050 -0.003 0.000 0.898 618 N CB 0.577 39.061 38.487 -0.005 0.000 1.100 618 N HN 0.858 nan 8.380 nan 0.000 0.443 619 I N -1.772 118.792 120.570 -0.010 0.000 2.433 619 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 619 I C -0.745 175.361 176.117 -0.018 0.000 1.001 619 I CA -1.089 60.206 61.300 -0.008 0.000 1.119 619 I CB 1.529 39.526 38.000 -0.005 0.000 1.289 619 I HN -0.060 nan 8.210 nan 0.000 0.438 620 V N 6.468 126.376 119.914 -0.011 0.000 2.481 620 V HA 0.586 4.706 4.120 -0.000 0.000 0.286 620 V C 0.188 176.273 176.094 -0.015 0.000 1.042 620 V CA -0.499 61.792 62.300 -0.015 0.000 0.928 620 V CB 1.564 33.382 31.823 -0.008 0.000 0.986 620 V HN 0.646 nan 8.190 nan 0.000 0.462 621 V N 4.293 124.190 119.914 -0.027 0.000 3.049 621 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 621 V C -0.438 175.627 176.094 -0.049 0.000 1.148 621 V CA -0.500 61.781 62.300 -0.032 0.000 0.990 621 V CB 2.385 34.181 31.823 -0.045 0.000 1.039 621 V HN 1.107 nan 8.190 nan 0.000 0.430 622 E N 2.187 122.350 120.200 -0.061 0.000 2.442 622 E HA 0.600 4.950 4.350 -0.000 0.000 0.271 622 E C -1.635 174.862 176.600 -0.172 0.000 1.002 622 E CA -1.230 55.102 56.400 -0.113 0.000 0.864 622 E CB 2.345 31.992 29.700 -0.088 0.000 1.573 622 E HN 0.435 nan 8.360 nan 0.000 0.456 623 K N 1.063 121.252 120.400 -0.352 0.000 2.156 623 K HA 0.499 4.819 4.320 -0.000 0.000 0.271 623 K C -0.215 176.192 176.600 -0.322 0.000 0.995 623 K CA -0.562 55.430 56.287 -0.492 0.000 0.890 623 K CB 1.263 33.118 32.500 -1.075 0.000 1.073 623 K HN 0.484 nan 8.250 nan 0.000 0.454 624 I N -1.001 119.525 120.570 -0.072 0.000 2.569 624 I HA 0.424 4.594 4.170 -0.000 0.000 0.296 624 I C -0.820 175.453 176.117 0.260 0.000 1.028 624 I CA -1.015 60.349 61.300 0.107 0.000 1.082 624 I CB 1.268 39.303 38.000 0.058 0.000 1.264 624 I HN 0.428 nan 8.210 nan 0.000 0.429 625 F N 5.971 126.029 119.950 0.179 0.000 2.462 625 F HA 0.767 5.294 4.527 -0.000 0.000 0.354 625 F C 0.039 175.905 175.800 0.111 0.000 1.192 625 F CA -0.234 57.865 58.000 0.166 0.000 1.173 625 F CB -0.226 38.860 39.000 0.144 0.000 1.402 625 F HN 0.813 nan 8.300 nan 0.000 0.595 626 A N 3.330 126.027 122.820 -0.206 0.000 2.586 626 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 626 A C -0.424 177.064 177.584 -0.160 0.000 1.086 626 A CA -0.403 51.520 52.037 -0.191 0.000 0.665 626 A CB 0.124 19.122 19.000 -0.004 0.000 1.279 626 A HN 0.870 nan 8.150 nan 0.000 0.423 627 G N -0.251 108.476 108.800 -0.122 0.000 2.563 627 G HA2 0.620 4.580 3.960 -0.000 0.000 0.283 627 G HA3 0.620 4.580 3.960 -0.000 0.000 0.283 627 G C -2.346 172.533 174.900 -0.035 0.000 1.309 627 G CA -1.225 43.827 45.100 -0.079 0.000 1.022 627 G HN 0.620 nan 8.290 nan 0.000 0.501 628 P HA 0.211 nan 4.420 nan 0.000 0.273 628 P C 0.256 177.536 177.300 -0.034 0.000 1.250 628 P CA -0.314 62.778 63.100 -0.014 0.000 0.793 628 P CB 1.024 32.712 31.700 -0.019 0.000 1.011 632 P HA 0.124 nan 4.420 nan 0.000 0.261 632 P C 1.342 178.641 177.300 -0.001 0.000 1.268 632 P CA 0.744 63.830 63.100 -0.024 0.000 0.833 632 P CB 0.743 32.437 31.700 -0.010 0.000 1.231 633 S N -0.145 115.549 115.700 -0.010 0.000 2.496 633 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 633 S C 2.002 176.617 174.600 0.026 0.000 0.996 633 S CA 0.519 58.724 58.200 0.008 0.000 0.927 633 S CB -0.761 62.435 63.200 -0.007 0.000 0.774 633 S HN 0.094 nan 8.310 nan 0.000 0.524 634 A N 1.362 124.189 122.820 0.012 0.000 2.172 634 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 634 A C 2.194 179.816 177.584 0.063 0.000 1.154 634 A CA 0.972 53.026 52.037 0.027 0.000 0.701 634 A CB -0.645 18.352 19.000 -0.006 0.000 0.789 634 A HN 0.661 nan 8.150 nan 0.000 0.465 635 Q N -1.073 118.780 119.800 0.088 0.000 2.084 635 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 635 Q C 2.038 178.160 176.000 0.204 0.000 0.978 635 Q CA 1.446 57.381 55.803 0.220 0.000 0.844 635 Q CB -0.356 28.543 28.738 0.268 0.000 0.898 635 Q HN 0.627 nan 8.270 nan 0.000 0.426 636 L N 0.561 121.836 121.223 0.087 0.000 1.971 636 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 636 L C 2.137 178.950 176.870 -0.095 0.000 1.072 636 L CA 2.546 57.383 54.840 -0.005 0.000 0.758 636 L CB -1.248 40.840 42.059 0.048 0.000 0.889 636 L HN 0.195 nan 8.230 nan 0.000 0.433 637 G N -0.481 108.300 108.800 -0.031 0.000 2.442 637 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 637 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 637 G C 1.514 176.367 174.900 -0.079 0.000 1.141 637 G CA 0.938 45.974 45.100 -0.106 0.000 0.763 637 G HN 0.363 nan 8.290 nan 0.000 0.554 638 L N 0.862 122.116 121.223 0.051 0.000 2.072 638 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 638 L C 3.004 180.006 176.870 0.219 0.000 1.079 638 L CA 1.747 56.682 54.840 0.158 0.000 0.752 638 L CB -1.125 41.102 42.059 0.280 0.000 0.906 638 L HN 0.300 nan 8.230 nan 0.000 0.436 639 S N -0.639 115.140 115.700 0.132 0.000 2.370 639 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 639 S C 2.056 176.539 174.600 -0.196 0.000 1.033 639 S CA 1.240 59.303 58.200 -0.228 0.000 1.011 639 S CB -0.069 62.793 63.200 -0.564 0.000 0.852 639 S HN 0.375 nan 8.310 nan 0.000 0.457 640 L N 0.684 121.771 121.223 -0.226 0.000 2.109 640 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 640 L C 2.369 179.137 176.870 -0.169 0.000 1.086 640 L CA 0.628 55.314 54.840 -0.256 0.000 0.760 640 L CB -0.459 41.316 42.059 -0.472 0.000 0.910 640 L HN 0.337 nan 8.230 nan 0.000 0.437 641 L N 0.087 121.226 121.223 -0.140 0.000 2.046 641 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 641 L C 2.333 179.159 176.870 -0.073 0.000 1.077 641 L CA 1.952 56.727 54.840 -0.108 0.000 0.747 641 L CB -0.273 41.685 42.059 -0.169 0.000 0.896 641 L HN 0.186 nan 8.230 nan 0.000 0.432 642 V N -3.707 116.159 119.914 -0.080 0.000 2.992 642 V HA 0.084 4.204 4.120 -0.000 0.000 0.250 642 V C 1.635 177.697 176.094 -0.053 0.000 1.090 642 V CA 1.607 63.870 62.300 -0.061 0.000 1.101 642 V CB -0.784 30.944 31.823 -0.159 0.000 0.743 642 V HN 0.515 nan 8.190 nan 0.000 0.468 643 N N 0.002 118.657 118.700 -0.074 0.000 2.454 643 N HA 0.089 4.829 4.740 -0.000 0.000 0.177 643 N C 1.224 176.700 175.510 -0.058 0.000 1.049 643 N CA 0.907 53.912 53.050 -0.074 0.000 0.887 643 N CB 0.341 38.763 38.487 -0.108 0.000 1.095 643 N HN 0.480 nan 8.380 nan 0.000 0.446 644 D N 0.381 120.742 120.400 -0.066 0.000 2.995 644 D HA 0.166 4.806 4.640 -0.000 0.000 0.289 644 D C 0.367 176.651 176.300 -0.026 0.000 1.116 644 D CA 0.058 54.027 54.000 -0.051 0.000 0.994 644 D CB 0.785 41.540 40.800 -0.075 0.000 1.209 644 D HN 0.028 nan 8.370 nan 0.000 0.458 645 I N 2.860 123.413 120.570 -0.029 0.000 2.668 645 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 645 I C 1.535 177.666 176.117 0.023 0.000 1.168 645 I CA 0.531 61.833 61.300 0.002 0.000 1.424 645 I CB 0.727 38.730 38.000 0.005 0.000 1.377 645 I HN -0.002 nan 8.210 nan 0.000 0.560 646 E N 4.273 124.491 120.200 0.029 0.000 2.256 646 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 646 E C -0.366 176.260 176.600 0.044 0.000 0.908 646 E CA 0.374 56.794 56.400 0.035 0.000 0.915 646 E CB 0.685 30.400 29.700 0.025 0.000 0.890 646 E HN 0.602 nan 8.360 nan 0.000 0.484 647 D N 0.021 120.447 120.400 0.043 0.000 2.863 647 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 647 D C 0.360 176.688 176.300 0.048 0.000 1.211 647 D CA 0.243 54.270 54.000 0.044 0.000 0.888 647 D CB 2.269 43.089 40.800 0.033 0.000 1.483 647 D HN 0.174 nan 8.370 nan 0.000 0.533 648 G N 0.536 109.368 108.800 0.053 0.000 2.698 648 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 648 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 648 G C -0.801 174.139 174.900 0.066 0.000 1.352 648 G CA -0.505 44.627 45.100 0.054 0.000 0.879 648 G HN 0.536 nan 8.290 nan 0.000 0.567 649 V N 1.579 121.533 119.914 0.065 0.000 2.407 649 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 649 V C -1.923 174.222 176.094 0.085 0.000 1.018 649 V CA -1.153 61.195 62.300 0.081 0.000 0.842 649 V CB 1.766 33.633 31.823 0.074 0.000 0.996 649 V HN 0.701 nan 8.190 nan 0.000 0.426 650 P HA 0.280 nan 4.420 nan 0.000 0.264 650 P C -0.053 177.295 177.300 0.081 0.000 1.193 650 P CA -0.037 63.140 63.100 0.128 0.000 0.763 650 P CB 0.672 32.528 31.700 0.260 0.000 0.810 654 F N 2.091 122.045 119.950 0.007 0.000 2.420 654 F HA 0.789 5.316 4.527 -0.000 0.000 0.342 654 F C 0.619 176.420 175.800 0.002 0.000 1.113 654 F CA -0.311 57.693 58.000 0.006 0.000 1.059 654 F CB 2.098 41.102 39.000 0.008 0.000 1.128 654 F HN 0.438 nan 8.300 nan 0.000 0.475 655 T N 1.843 116.502 114.554 0.175 0.000 2.971 655 T HA 0.770 5.120 4.350 -0.000 0.000 0.304 655 T C -0.709 174.043 174.700 0.087 0.000 1.038 655 T CA -0.504 61.656 62.100 0.099 0.000 1.007 655 T CB 1.207 70.098 68.868 0.039 0.000 1.055 655 T HN 1.070 nan 8.240 nan 0.000 0.451 656 G N 2.821 111.662 108.800 0.067 0.000 2.368 656 G HA2 0.334 4.294 3.960 -0.000 0.000 0.301 656 G HA3 0.334 4.294 3.960 -0.000 0.000 0.301 656 G C -1.523 173.409 174.900 0.052 0.000 1.640 656 G CA -0.828 44.304 45.100 0.053 0.000 0.941 656 G HN 0.815 nan 8.290 nan 0.000 0.695 657 E N 0.701 120.926 120.200 0.042 0.000 2.301 657 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 657 E C -0.170 176.465 176.600 0.058 0.000 1.030 657 E CA -0.809 55.623 56.400 0.053 0.000 0.852 657 E CB 0.691 30.412 29.700 0.035 0.000 1.060 657 E HN 0.249 nan 8.360 nan 0.000 0.401 658 I N 3.424 124.051 120.570 0.095 0.000 2.359 658 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 658 I C 0.654 176.815 176.117 0.074 0.000 0.987 658 I CA -0.495 60.842 61.300 0.061 0.000 1.225 658 I CB 0.549 38.560 38.000 0.018 0.000 1.366 658 I HN 0.642 nan 8.210 nan 0.000 0.466 659 A N 5.146 127.987 122.820 0.035 0.000 2.267 659 A HA 0.250 4.570 4.320 -0.000 0.000 0.271 659 A C 0.992 178.602 177.584 0.043 0.000 1.131 659 A CA -0.267 51.792 52.037 0.036 0.000 0.818 659 A CB 0.199 19.210 19.000 0.018 0.000 1.118 659 A HN 0.728 nan 8.150 nan 0.000 0.501 660 D N -0.042 120.382 120.400 0.040 0.000 2.263 660 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 660 D C 1.088 177.406 176.300 0.029 0.000 0.971 660 D CA 1.643 55.670 54.000 0.045 0.000 0.867 660 D CB -0.170 40.651 40.800 0.035 0.000 0.929 660 D HN 0.709 nan 8.370 nan 0.000 0.492 661 D N 0.252 120.658 120.400 0.011 0.000 2.317 661 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 661 D C 0.596 176.883 176.300 -0.022 0.000 0.966 661 D CA 0.410 54.408 54.000 -0.003 0.000 0.876 661 D CB -0.241 40.555 40.800 -0.007 0.000 0.927 661 D HN 0.188 nan 8.370 nan 0.000 0.519 662 E N -1.407 118.772 120.200 -0.034 0.000 3.763 662 E HA -0.206 4.144 4.350 -0.000 0.000 0.319 662 E C 0.634 177.164 176.600 -0.117 0.000 0.804 662 E CA 0.935 57.276 56.400 -0.100 0.000 1.196 662 E CB -0.744 28.886 29.700 -0.116 0.000 1.607 662 E HN 0.332 nan 8.360 nan 0.000 0.431 663 E N -0.620 119.537 120.200 -0.070 0.000 2.399 663 E HA 0.070 4.420 4.350 -0.000 0.000 0.206 663 E C 0.174 176.749 176.600 -0.041 0.000 0.812 663 E CA 0.528 56.892 56.400 -0.060 0.000 1.138 663 E CB 0.635 30.309 29.700 -0.042 0.000 1.140 663 E HN 0.029 nan 8.360 nan 0.000 0.536 664 T N 2.472 117.010 114.554 -0.027 0.000 2.814 664 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 664 T C 0.524 175.220 174.700 -0.007 0.000 0.956 664 T CA 0.145 62.238 62.100 -0.011 0.000 1.123 664 T CB 0.556 69.422 68.868 -0.004 0.000 0.902 664 T HN -0.014 nan 8.240 nan 0.000 0.528 665 I N 4.270 124.840 120.570 0.000 0.000 2.315 665 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 665 I C 0.126 176.253 176.117 0.016 0.000 1.006 665 I CA -0.575 60.732 61.300 0.011 0.000 1.265 665 I CB 0.913 38.925 38.000 0.020 0.000 1.387 665 I HN 0.452 nan 8.210 nan 0.000 0.475 666 I N 8.391 128.973 120.570 0.019 0.000 2.331 666 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 666 I C -2.142 173.986 176.117 0.018 0.000 0.998 666 I CA -2.017 59.294 61.300 0.017 0.000 1.267 666 I CB 1.005 39.016 38.000 0.018 0.000 1.386 666 I HN 0.227 nan 8.210 nan 0.000 0.476 667 P HA 0.059 nan 4.420 nan 0.000 0.267 667 P C -0.723 176.582 177.300 0.009 0.000 1.200 667 P CA 0.002 63.110 63.100 0.013 0.000 0.772 667 P CB 0.396 32.102 31.700 0.010 0.000 0.855 668 I N -0.104 120.470 120.570 0.007 0.000 3.100 668 I HA 0.560 4.730 4.170 -0.000 0.000 0.312 668 I C -0.525 175.589 176.117 -0.005 0.000 1.063 668 I CA -1.044 60.256 61.300 0.000 0.000 1.031 668 I CB 0.468 38.467 38.000 -0.000 0.000 1.243 668 I HN 0.201 nan 8.210 nan 0.000 0.483 669 C N 1.447 120.741 119.300 -0.011 0.000 2.382 669 C HA 0.719 5.179 4.460 -0.000 0.000 0.363 669 C C 1.164 176.144 174.990 -0.016 0.000 1.213 669 C CA 0.689 59.700 59.018 -0.012 0.000 2.363 669 C CB 0.107 27.838 27.740 -0.014 0.000 2.397 669 C HN 1.314 nan 8.230 nan 0.000 0.573 670 G N 1.591 110.385 108.800 -0.010 0.000 2.198 670 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 670 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 670 G C 0.551 175.443 174.900 -0.013 0.000 1.042 670 G CA 0.490 45.586 45.100 -0.007 0.000 0.791 670 G HN 0.954 nan 8.290 nan 0.000 0.502 671 V N 0.021 119.927 119.914 -0.013 0.000 2.332 671 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 671 V C 2.487 178.557 176.094 -0.040 0.000 1.055 671 V CA 2.982 65.269 62.300 -0.023 0.000 1.038 671 V CB -0.208 31.606 31.823 -0.014 0.000 0.651 671 V HN 0.601 nan 8.190 nan 0.000 0.450 672 D N -0.067 120.316 120.400 -0.029 0.000 2.144 672 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 672 D C 2.175 178.436 176.300 -0.065 0.000 0.984 672 D CA 1.404 55.376 54.000 -0.047 0.000 0.834 672 D CB -0.066 40.721 40.800 -0.021 0.000 0.955 672 D HN 0.393 nan 8.370 nan 0.000 0.465 673 I N 1.902 122.465 120.570 -0.012 0.000 2.179 673 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 673 I C 2.732 178.836 176.117 -0.021 0.000 1.088 673 I CA 0.633 61.952 61.300 0.032 0.000 1.357 673 I CB -1.370 36.681 38.000 0.084 0.000 1.051 673 I HN -0.112 nan 8.210 nan 0.000 0.409 674 A N 0.802 123.594 122.820 -0.047 0.000 1.902 674 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 674 A C 2.586 180.079 177.584 -0.152 0.000 1.181 674 A CA 2.087 54.082 52.037 -0.070 0.000 0.623 674 A CB -0.845 18.120 19.000 -0.059 0.000 0.818 674 A HN 0.415 nan 8.150 nan 0.000 0.443 675 A N -0.042 122.646 122.820 -0.219 0.000 1.883 675 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 675 A C 2.130 179.340 177.584 -0.625 0.000 1.186 675 A CA 1.627 53.380 52.037 -0.473 0.000 0.624 675 A CB -0.664 18.118 19.000 -0.362 0.000 0.822 675 A HN 0.493 nan 8.150 nan 0.000 0.444 676 I N -0.218 120.147 120.570 -0.342 0.000 2.127 676 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 676 I C 3.011 179.040 176.117 -0.146 0.000 1.075 676 I CA 1.241 62.387 61.300 -0.256 0.000 1.334 676 I CB -0.359 37.432 38.000 -0.347 0.000 1.040 676 I HN 0.370 nan 8.210 nan 0.000 0.405 677 A N 0.618 123.391 122.820 -0.078 0.000 1.865 677 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 677 A C 2.541 180.113 177.584 -0.020 0.000 1.191 677 A CA 2.181 54.223 52.037 0.009 0.000 0.623 677 A CB -1.100 17.934 19.000 0.057 0.000 0.826 677 A HN 0.454 nan 8.150 nan 0.000 0.444 678 A N -0.624 122.142 122.820 -0.090 0.000 1.883 678 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 678 A C 1.945 179.551 177.584 0.037 0.000 1.186 678 A CA 1.855 53.859 52.037 -0.055 0.000 0.624 678 A CB -1.161 17.776 19.000 -0.105 0.000 0.822 678 A HN 0.787 nan 8.150 nan 0.000 0.444 679 H N -1.362 117.691 119.070 -0.028 0.000 2.389 679 H HA -0.068 4.489 4.556 0.000 0.000 0.299 679 H C 2.100 177.415 175.328 -0.022 0.000 1.081 679 H CA 1.027 57.056 56.048 -0.032 0.000 1.345 679 H CB 0.033 29.769 29.762 -0.044 0.000 1.393 679 H HN 0.590 nan 8.280 nan 0.000 0.520 680 E N 0.734 120.991 120.200 0.094 0.000 2.209 680 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 680 E C 1.248 177.877 176.600 0.050 0.000 0.993 680 E CA 0.940 57.375 56.400 0.058 0.000 0.819 680 E CB 0.187 29.916 29.700 0.048 0.000 0.745 680 E HN 0.532 nan 8.360 nan 0.000 0.477 681 Q N -1.188 118.643 119.800 0.051 0.000 2.188 681 Q HA 0.166 4.506 4.340 -0.000 0.000 0.212 681 Q C 0.354 176.374 176.000 0.033 0.000 0.846 681 Q CA 0.276 56.102 55.803 0.038 0.000 0.989 681 Q CB 1.343 30.101 28.738 0.034 0.000 1.114 681 Q HN 0.337 nan 8.270 nan 0.000 0.488 682 G N 1.336 110.161 108.800 0.042 0.000 2.198 682 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 682 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 682 G C -0.146 174.767 174.900 0.022 0.000 1.025 682 G CA 0.232 45.346 45.100 0.023 0.000 0.769 682 G HN 0.281 nan 8.290 nan 0.000 0.507 683 L N 0.608 121.861 121.223 0.050 0.000 2.342 683 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 683 L C -1.884 175.032 176.870 0.076 0.000 1.008 683 L CA -2.636 52.222 54.840 0.030 0.000 0.818 683 L CB 2.318 44.379 42.059 0.003 0.000 1.296 683 L HN -0.096 nan 8.230 nan 0.000 0.427 684 P HA 0.144 nan 4.420 nan 0.000 0.279 684 P C -0.990 176.291 177.300 -0.032 0.000 1.239 684 P CA -0.484 62.628 63.100 0.020 0.000 0.789 684 P CB 1.560 33.230 31.700 -0.049 0.000 0.933 685 L N 4.379 125.607 121.223 0.009 0.000 2.276 685 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 685 L C -0.435 176.382 176.870 -0.088 0.000 1.061 685 L CA -0.293 54.503 54.840 -0.074 0.000 0.807 685 L CB 0.047 42.056 42.059 -0.084 0.000 1.177 685 L HN 0.180 nan 8.230 nan 0.000 0.429 686 I N 5.168 125.641 120.570 -0.161 0.000 2.378 686 I HA 0.810 4.980 4.170 -0.000 0.000 0.291 686 I C 0.568 176.691 176.117 0.010 0.000 0.992 686 I CA -0.296 60.932 61.300 -0.120 0.000 1.154 686 I CB 0.510 38.313 38.000 -0.328 0.000 1.315 686 I HN 0.745 nan 8.210 nan 0.000 0.448 687 G N 4.778 113.605 108.800 0.044 0.000 2.428 687 G HA2 0.149 4.109 3.960 -0.000 0.000 0.304 687 G HA3 0.149 4.109 3.960 -0.000 0.000 0.304 687 G C -1.250 173.680 174.900 0.050 0.000 1.303 687 G CA -0.692 44.447 45.100 0.065 0.000 0.825 687 G HN 0.601 nan 8.290 nan 0.000 0.484 688 N N 0.499 119.225 118.700 0.043 0.000 2.806 688 N HA 0.294 5.034 4.740 -0.000 0.000 0.315 688 N C -0.298 175.226 175.510 0.023 0.000 1.738 688 N CA -0.130 52.940 53.050 0.033 0.000 0.993 688 N CB -0.025 38.481 38.487 0.031 0.000 1.324 688 N HN 0.687 nan 8.380 nan 0.000 0.493 689 Q N -0.848 118.963 119.800 0.019 0.000 2.721 689 Q HA 0.405 4.745 4.340 -0.000 0.000 0.282 689 Q C -3.303 172.704 176.000 0.012 0.000 0.932 689 Q CA -1.653 54.158 55.803 0.014 0.000 0.816 689 Q CB 0.840 29.585 28.738 0.012 0.000 1.506 689 Q HN -0.014 nan 8.270 nan 0.000 0.399 690 P HA 0.227 nan 4.420 nan 0.000 0.269 690 P C 0.536 177.840 177.300 0.008 0.000 1.209 690 P CA 1.602 64.707 63.100 0.009 0.000 0.776 690 P CB 0.541 32.246 31.700 0.008 0.000 0.876 691 G N 0.269 109.075 108.800 0.010 0.000 2.195 691 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.224 691 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.224 691 G C 0.028 174.933 174.900 0.009 0.000 0.990 691 G CA -0.244 44.861 45.100 0.008 0.000 0.639 691 G HN 0.588 nan 8.290 nan 0.000 0.514 692 V N 1.389 121.310 119.914 0.011 0.000 2.743 692 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 692 V C 1.255 177.366 176.094 0.029 0.000 1.057 692 V CA 0.173 62.479 62.300 0.011 0.000 1.006 692 V CB 1.525 33.352 31.823 0.007 0.000 1.024 692 V HN 0.262 nan 8.190 nan 0.000 0.473 693 D N 2.141 122.567 120.400 0.042 0.000 2.149 693 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 693 D C 0.284 176.587 176.300 0.006 0.000 0.972 693 D CA 1.153 55.174 54.000 0.035 0.000 0.835 693 D CB 0.492 41.324 40.800 0.052 0.000 0.966 693 D HN 0.640 nan 8.370 nan 0.000 0.476 694 E N 0.588 120.786 120.200 -0.004 0.000 2.246 694 E HA 0.248 4.598 4.350 -0.000 0.000 0.266 694 E C -0.815 175.792 176.600 0.011 0.000 0.880 694 E CA -0.442 55.957 56.400 -0.001 0.000 0.762 694 E CB 2.294 31.985 29.700 -0.014 0.000 1.180 694 E HN -0.003 nan 8.360 nan 0.000 0.416 695 E N 1.844 122.057 120.200 0.022 0.000 2.200 695 E HA 0.283 4.633 4.350 -0.000 0.000 0.283 695 E C -0.499 176.128 176.600 0.046 0.000 1.015 695 E CA -0.644 55.775 56.400 0.031 0.000 0.819 695 E CB 1.781 31.496 29.700 0.025 0.000 1.081 695 E HN 0.244 nan 8.360 nan 0.000 0.397 696 V N 1.396 121.345 119.914 0.058 0.000 2.349 696 V HA 0.335 4.455 4.120 -0.000 0.000 0.284 696 V C 0.766 176.890 176.094 0.051 0.000 1.014 696 V CA -0.971 61.371 62.300 0.069 0.000 0.826 696 V CB 1.423 33.310 31.823 0.108 0.000 1.009 696 V HN 0.524 nan 8.190 nan 0.000 0.431 697 R N 4.297 124.820 120.500 0.037 0.000 2.152 697 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 697 R C 0.571 176.881 176.300 0.017 0.000 1.117 697 R CA 2.078 58.192 56.100 0.023 0.000 0.981 697 R CB -0.430 29.880 30.300 0.017 0.000 0.870 697 R HN 1.053 nan 8.270 nan 0.000 0.451 698 N N -4.673 114.038 118.700 0.018 0.000 3.039 698 N HA 0.053 4.793 4.740 -0.000 0.000 0.257 698 N C 0.174 175.683 175.510 -0.002 0.000 1.497 698 N CA -0.126 52.925 53.050 0.001 0.000 0.861 698 N CB 0.444 38.925 38.487 -0.010 0.000 1.479 698 N HN -0.125 nan 8.380 nan 0.000 0.547 699 T N -3.855 110.679 114.554 -0.034 0.000 2.951 699 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 699 T C 1.674 176.348 174.700 -0.043 0.000 1.073 699 T CA 1.552 63.615 62.100 -0.062 0.000 1.134 699 T CB -0.585 68.212 68.868 -0.119 0.000 0.884 699 T HN 0.454 nan 8.240 nan 0.000 0.479 700 S N 1.055 116.738 115.700 -0.030 0.000 2.370 700 S HA 0.010 4.480 4.470 -0.000 0.000 0.226 700 S C 1.938 176.559 174.600 0.035 0.000 1.033 700 S CA 1.121 59.315 58.200 -0.011 0.000 1.011 700 S CB -0.602 62.585 63.200 -0.022 0.000 0.852 700 S HN 0.582 nan 8.310 nan 0.000 0.457 701 L N 0.845 122.095 121.223 0.046 0.000 2.156 701 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 701 L C 2.851 179.802 176.870 0.135 0.000 1.095 701 L CA 0.991 55.894 54.840 0.104 0.000 0.770 701 L CB -0.579 41.527 42.059 0.077 0.000 0.914 701 L HN 0.378 nan 8.230 nan 0.000 0.439 702 A N 0.166 123.046 122.820 0.101 0.000 1.902 702 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 702 A C 2.551 180.195 177.584 0.100 0.000 1.181 702 A CA 1.676 53.798 52.037 0.143 0.000 0.623 702 A CB -0.676 18.383 19.000 0.098 0.000 0.818 702 A HN 0.377 nan 8.150 nan 0.000 0.443 703 A N -0.776 122.064 122.820 0.034 0.000 1.877 703 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 703 A C 2.038 179.673 177.584 0.083 0.000 1.186 703 A CA 2.190 54.240 52.037 0.022 0.000 0.620 703 A CB -0.955 18.043 19.000 -0.002 0.000 0.822 703 A HN 0.761 nan 8.150 nan 0.000 0.443 704 H N -0.537 118.543 119.070 0.016 0.000 2.352 704 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 704 H C 1.729 177.082 175.328 0.040 0.000 1.097 704 H CA 1.847 57.909 56.048 0.022 0.000 1.311 704 H CB -0.294 29.478 29.762 0.016 0.000 1.377 704 H HN 0.314 nan 8.280 nan 0.000 0.504 705 L N 0.044 121.252 121.223 -0.025 0.000 2.083 705 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 705 L C 2.215 179.081 176.870 -0.007 0.000 1.083 705 L CA 1.412 56.221 54.840 -0.052 0.000 0.752 705 L CB -0.692 41.409 42.059 0.070 0.000 0.899 705 L HN 0.437 nan 8.230 nan 0.000 0.433 706 I N -0.821 119.790 120.570 0.068 0.000 2.226 706 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 706 I C 2.514 178.640 176.117 0.016 0.000 1.100 706 I CA 1.385 62.736 61.300 0.085 0.000 1.374 706 I CB -0.253 37.805 38.000 0.096 0.000 1.057 706 I HN 0.399 nan 8.210 nan 0.000 0.413 707 Q N 0.001 119.790 119.800 -0.018 0.000 2.030 707 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 707 Q C 2.292 178.249 176.000 -0.072 0.000 0.986 707 Q CA 2.450 58.233 55.803 -0.033 0.000 0.843 707 Q CB -0.515 28.218 28.738 -0.009 0.000 0.904 707 Q HN 0.642 nan 8.270 nan 0.000 0.420 708 T N -3.022 111.434 114.554 -0.164 0.000 2.867 708 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 708 T C 1.688 176.341 174.700 -0.077 0.000 1.057 708 T CA 1.234 63.246 62.100 -0.147 0.000 1.136 708 T CB -0.270 68.455 68.868 -0.239 0.000 0.874 708 T HN 0.562 nan 8.240 nan 0.000 0.466 709 G N 0.319 109.085 108.800 -0.057 0.000 2.363 709 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.238 709 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.238 709 G C 0.354 175.234 174.900 -0.032 0.000 1.062 709 G CA 0.597 45.682 45.100 -0.025 0.000 0.629 709 G HN 1.004 nan 8.290 nan 0.000 0.514 710 T N -0.320 114.206 114.554 -0.047 0.000 2.883 710 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 710 T C -0.795 173.878 174.700 -0.046 0.000 1.158 710 T CA -0.090 61.986 62.100 -0.040 0.000 1.007 710 T CB 1.436 70.286 68.868 -0.030 0.000 1.186 710 T HN 1.061 nan 8.240 nan 0.000 0.499 711 L N 5.107 126.311 121.223 -0.031 0.000 2.477 711 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 711 L C -2.110 174.754 176.870 -0.010 0.000 1.157 711 L CA -0.747 54.083 54.840 -0.017 0.000 0.889 711 L CB 0.005 42.061 42.059 -0.006 0.000 1.158 711 L HN 0.492 nan 8.230 nan 0.000 0.473 712 P HA 0.047 nan 4.420 nan 0.000 0.266 712 P C -1.129 176.179 177.300 0.013 0.000 1.193 712 P CA -0.147 62.961 63.100 0.013 0.000 0.770 712 P CB 0.529 32.257 31.700 0.047 0.000 0.836 713 V N 3.795 123.714 119.914 0.009 0.000 2.472 713 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 713 V C 0.199 176.299 176.094 0.010 0.000 1.037 713 V CA -0.288 62.016 62.300 0.007 0.000 0.908 713 V CB 1.228 33.052 31.823 0.001 0.000 0.985 713 V HN 0.467 nan 8.190 nan 0.000 0.454 714 Q N 4.123 123.928 119.800 0.008 0.000 2.333 714 Q HA 0.556 4.896 4.340 -0.000 0.000 0.265 714 Q C -0.572 175.431 176.000 0.005 0.000 0.989 714 Q CA -0.539 55.269 55.803 0.008 0.000 0.842 714 Q CB 2.522 31.265 28.738 0.009 0.000 1.262 714 Q HN 0.586 nan 8.270 nan 0.000 0.451 715 R N 1.714 122.217 120.500 0.004 0.000 2.388 715 R HA 0.590 4.930 4.340 -0.000 0.000 0.314 715 R C -0.820 175.482 176.300 0.003 0.000 0.959 715 R CA -0.086 56.016 56.100 0.003 0.000 0.851 715 R CB 1.074 31.375 30.300 0.002 0.000 1.168 715 R HN 0.740 nan 8.270 nan 0.000 0.472 716 A N 0.000 122.821 122.820 0.002 0.000 2.254 716 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 716 A CA 0.000 52.038 52.037 0.002 0.000 0.836 716 A CB 0.000 19.001 19.000 0.001 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486